CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01624_p7 (1859)

Formula C₂₂H₂₆ClN₂OS

MW 401.97

InChIKey WFPIAZLQTJBIFN-TUWCUDSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.3263

PSA 53.21

MR 122.242

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.18893

PM7_Total_Energy_ev -4157.37541

PM7_Electronic_Energy_ev -35632.2821

PM7_Dipole_Debye 17.86442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.323

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 404.04

PM7_COSMO_Volue_cubic_ang 489.31

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 10.323

PM7_Energy_Gap_ev 6.376

PM7_Global_Hardness_ev 3.188

PM7_Global_Softness_ev 0.3136762860727729

PM7_Chemical_Potential_ev -7.135

PM7_Electronigativity_ev 7.135

PM7_Back_Donation_Energy_ev -0.797

PM7_Electrophilicity_ev 7.984351474278545

OPENEYE_Name 2-[4-[(3~{Z})-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-ium-1-yl]ethanol

SMILES c1ccc2c(c1)C(=CCCN3CC[NH+](CC3)CCO)c4cc(ccc4S2)Cl

Canonical_SMILES OCC[N@@H+]1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/p+1/fC22H26ClN2OS/h25H/q+1

InChI_3D 1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/p+1/b18-5-

AuxInfo 1/1/N:1,2,19,3,14,4,6,5,20,15,16,17,18,21,22,7,12,13,8,9,10,11,27,23,24,25,26/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;s15;s16;s14;s19;;s21;s15s16s20;s17s18s21;s22;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:-2.3822,-2.3686,0;-3.2545,-2.8691,0;-1.5097,-2.8686,0;-3.2542,-3.8696,0;-1.5281,-6.8848,0;-.6583,-7.3929,0;.2203,-5.8807,0;-1.5183,-3.8742,0;-.6516,-5.3803,0;-2.39,-4.3758,0;-1.5258,-5.8823,0;.2158,-6.8908,0;-.6481,-4.3726,0;.8674,-3.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.3914,-5.3758,0;1.0802,-7.3937,0;-2.3823,-1.8686,0;-3.6872,-2.6186,0;-1.0761,-2.6198,0;-3.6879,-4.1183,0;-1.962,-7.1332,0;-.6602,-7.8929,0;.6536,-5.6311,0;1.3004,-3.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.0408,4.2928,0;1.1895,1.895,0;

Duplicates DB01624_p7;DB13841_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01624_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01624_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01624_p7.sdf

Formula	C₂₂H₂₆ClN₂OS
MW	401.97
InChIKey	WFPIAZLQTJBIFN-TUWCUDSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.3263
PSA	53.21
MR	122.242
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.18893
PM7_Total_Energy_ev	-4157.37541
PM7_Electronic_Energy_ev	-35632.2821
PM7_Dipole_Debye	17.86442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.323
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	404.04
PM7_COSMO_Volue_cubic_ang	489.31
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	10.323
PM7_Energy_Gap_ev	6.376
PM7_Global_Hardness_ev	3.188
PM7_Global_Softness_ev	0.3136762860727729
PM7_Chemical_Potential_ev	-7.135
PM7_Electronigativity_ev	7.135
PM7_Back_Donation_Energy_ev	-0.797
PM7_Electrophilicity_ev	7.984351474278545
OPENEYE_Name	2-[4-[(3~{Z})-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-ium-1-yl]ethanol
SMILES	c1ccc2c(c1)C(=CCCN3CC[NH+](CC3)CCO)c4cc(ccc4S2)Cl
Canonical_SMILES	OCC[N@@H+]1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/p+1/fC22H26ClN2OS/h25H/q+1
InChI_3D	1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/p+1/b18-5-
AuxInfo	1/1/N:1,2,19,3,14,4,6,5,20,15,16,17,18,21,22,7,12,13,8,9,10,11,27,23,24,25,26/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;s15;s16;s14;s19;;s21;s15s16s20;s17s18s21;s22;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s24;/rC:-2.3822,-2.3686,0;-3.2545,-2.8691,0;-1.5097,-2.8686,0;-3.2542,-3.8696,0;-1.5281,-6.8848,0;-.6583,-7.3929,0;.2203,-5.8807,0;-1.5183,-3.8742,0;-.6516,-5.3803,0;-2.39,-4.3758,0;-1.5258,-5.8823,0;.2158,-6.8908,0;-.6481,-4.3726,0;.8674,-3.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.3914,-5.3758,0;1.0802,-7.3937,0;-2.3823,-1.8686,0;-3.6872,-2.6186,0;-1.0761,-2.6198,0;-3.6879,-4.1183,0;-1.962,-7.1332,0;-.6602,-7.8929,0;.6536,-5.6311,0;1.3004,-3.7476,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.0408,4.2928,0;1.1895,1.895,0;
Duplicates	DB01624_p7;DB13841_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01624_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01624_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01624_p7.sdf